2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone

C18H23N5O — CID 91842583

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
SMILESCc1nc(C2CCCN2C(=O)CN2CCc3ccccc3C2)n[nH]1
InChIInChI=1S/C18H23N5O/c1-13-19-18(21-20-13)16-7-4-9-23(16)17(24)12-22-10-8-14-5-2-3-6-15(14)11-22/h2-3,5-6,16H,4,7-12H2,1H3,(H,19,20,21)
InChIKeyUVRTYBZKVZGFRZ-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.83
Rot. Bonds3

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone (PubChem CID 91842583) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
PubChem CID91842583
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
SMILESCc1nc(C2CCCN2C(=O)CN2CCc3ccccc3C2)n[nH]1
InChIInChI=1S/C18H23N5O/c1-13-19-18(21-20-13)16-7-4-9-23(16)17(24)12-22-10-8-14-5-2-3-6-15(14)11-22/h2-3,5-6,16H,4,7-12H2,1H3,(H,19,20,21)
InChIKeyUVRTYBZKVZGFRZ-UHFFFAOYSA-N
XLogP1.83
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(benzenesulfonyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 90652084
1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-pyridin-4-ylethanone
CID 99994061
1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone
CID 126431416
1H-indazol-3-yl-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 77079275
2-[(4-fluorophenyl)methyl-methylamino]-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 90652506
3-(2-chlorophenoxy)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 129492126
2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 99972032
2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 77091112
2-(3-methyl-4-pyridinyl)-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 129492191
2-(2-chloro-6-fluorophenyl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 129492142
(1-methylindazol-3-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 87052010
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2S)-2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 131951057

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone (CID 91842583) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone is Cc1nc(C2CCCN2C(=O)CN2CCc3ccccc3C2)n[nH]1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is UVRTYBZKVZGFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-13-19-18(21-20-13)16-7-4-9-23(16)17(24)12-22-10-8-14-5-2-3-6-15(14)11-22/h2-3,5-6,16H,4,7-12H2,1H3,(H,19,20,21).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 325.42 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 91842583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).